UScholar Works
 
Filters: Department: "Materials Science & Engineering" Collection: "ir_uspace" Date: "1999"
1 - 25 of 6
Number of results to display per page
CreatorTitleDescriptionSubjectDate
1 Stringfellow, Gerald B.Step structure and ordering in Zn-doped GaInPPresents the results of a study of Zinc dopant effects on both step structure and ordering in GaInP in an effort to further clarify the disordering mechanism. Comparison of the results obtained for Zinc with those reported for tellurium; Experiment; Results; Discussion; Conclusion.Gallium Compounds; Zinc; Ordering1999
2 Smith, Grant D.Conformational properties of poly(vinylidene fluoride). A quantum chemistry study of model compoundsThe molecular geometries and conformational energies of model molecules of poly(vinylidene fluoride) (PVDF) have been determined from high-level quantum chemistry calculations and have been used in parametrization of a six-state rotational isomeric state (RIS) model for PVDF. The model molecules inv...Poly(vinylidene fluoride); PVDF; Conformational properties1999
3 Smith, Grant D.; Bedrov, DmitroQuantum-chemistry-based force field for simulations of dimethylnitramineThe molecular geometries and conformational energies of nitramide and dimethylnitramine (DMNA), determined from high-level quantum chemistry calculations, have been used in parametrization of a classical potential function suitable for simulations of DMNA. A thorough investigation of basis set size ...Dimethylnitramine simulations; DMNA; Nitramide; Force field; Molecular dynamics simulations1999
4 Smith, Grant D.Quantum chemistry based force field for simulations of HMXThe molecular geometries and conformational energies of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 1,3-dimethyl-1,3-dinitro methyldiamine (DDMD) and have been determined from high-level quantum chemistry calculations and have been used in parametrizing a classical potential function ...HMX simulations; Molecular geometries; Conformational energies; DDMD1999
5 Smith, Grant D.Molecular dynamics of a 1,4-polybutadiene melt. Comparison of experiment and simulationWe have made detailed comparison of the local and chain dynamics of a melt of 1,4-polybutadiene (PBD) as determined from experiment and molecular dynamics simulation at 353 K. The PBD was found to have a random microstructure consisting of 40% cis, 50% trans, and 10% 1,2-vinyl units with a number-av...Polybutadiene melt; Molecular dynamics1999
6 Tiwari, AshutoshMetal-insulator transition in La0.7Sr0.3Mn1-xFexO3We report the effect of Fe doping at the Mn site in La0.7Sr0.3MnO3 oxides. We find that the doping of Fe does not cause any structural change, but the electrical transport in the system is strongly affected. The parent compound La0.7Sr0.3MnO3 shows a resistivity peak at T=Tp (365 K) and behaves as ...Tunneling conductance; Perovskite manganates; Iron doping; Fe doping1999
1 - 25 of 6